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CAS 284492-01-9 3-N-FMOC-3-(3-METHOXYPHENYL)PROPIONIC ACID molecular structure lightbox
CAS RN: 284492-01-9

3-N-FMOC-3-(3-METHOXYPHENYL)PROPIONIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251017 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS284492-01-9
  • Purity/Analytical Methods: >99.0%
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284492-01-9 / 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoic acid

Standard CAS: 284492-01-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
284492-01-9
Multi CAS
No
Molecular Formula
C25H23NO5
Molecular Weight
417.500000
Exact Mass
417.157623
SMILES
COC1=CC=CC(=C1)C(CC(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI
InChI=1S/C25H23NO5/c1-30-17-8-6-7-16(13-17)23(14-24(27)28)26-25(29)31-15-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-13,22-23H,14-15H2,1H3,(H,26,29)(H,27,28)
InChIKey
SOJXDPVBOJLSIA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.2
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
116.19
TPSA
84.86

LogP / Solubility

WLOGP
4.75
MLOGP
4.21
XLogP3
4.1
Consensus LogP
4.35
Log S (ESOL)
-5.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.16
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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